CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190242 (2532425)

Formula C₂₅H₂₂N₂O₅

MW 430.46

InChIKey HRQBIAUYKRDYJE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 5.5663

PSA 82.82

MR 122.835

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.22668

PM7_Total_Energy_ev -5213.24502

PM7_Electronic_Energy_ev -41071.84852

PM7_Dipole_Debye 4.19046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 454.75

PM7_COSMO_Volue_cubic_ang 501.94

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.9452412235415593

OPENEYE_Name (~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4cc(c(cc4OC)OC)OC

Canonical_SMILES COc1cc(OC)c(cc1/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2)OC

InChI 1/C25H22N2O5/c1-29-22-15-24(31-3)23(30-2)14-17(22)10-13-20(28)16-8-11-18(12-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H22N2O5/c1-29-22-15-24(31-3)23(30-2)14-17(22)10-13-20(28)16-8-11-18(12-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/b13-10+

AuxInfo 1/1/N:24,23,25,1,2,5,8,3,4,20,6,7,21,9,10,11,12,14,13,22,15,17,16,18,19,27,26,28,31,30,32,29/E:(8,9)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;;s3d4;d9;d5;s6d7;d8s13;s9;d10s12;s10d16;;s12;w20;s11s21;;;;s13d19;s14s19;d22;s15s19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:;0,1.0058,0;4.7908,3.1124,0;6.2934,2.245,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;8.1631,7.2248,0;9.1684,5.4898,0;5.7908,3.1095,0;7.6657,6.3572,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;9.1683,7.2248,0;8.1632,5.4898,0;9.6761,6.3573,0;3.2858,.5023,0;6.6657,6.3572,0;6.1657,5.4911,0;6.6658,4.6251,0;9.1631,8.9569,0;8.1608,3.7577,0;11.176,7.2235,0;2.6938,-.3125,0;4.2858,.5024,0;7.6658,4.6252,0;2.6938,1.3169,0;9.6657,8.0923,0;7.662,4.6244,0;10.6761,6.3574,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5414,3.5457,0;6.7934,2.2457,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;7.9125,7.6574,0;9.4172,5.0561,0;6.4156,6.7902,0;5.6657,5.4911,0;8.7308,8.7056,0;9.5954,9.2082,0;8.9118,9.3891,0;8.5942,4.0071,0;7.7274,3.5083,0;8.4102,3.3243,0;10.743,7.4734,0;11.609,6.9735,0;11.426,7.6565,0;4.5358,.0694,0;

Duplicates CHEMBL5190242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190242.sdf

Formula	C₂₅H₂₂N₂O₅
MW	430.46
InChIKey	HRQBIAUYKRDYJE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	5.5663
PSA	82.82
MR	122.835
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.22668
PM7_Total_Energy_ev	-5213.24502
PM7_Electronic_Energy_ev	-41071.84852
PM7_Dipole_Debye	4.19046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	454.75
PM7_COSMO_Volue_cubic_ang	501.94
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.9452412235415593
OPENEYE_Name	(~{E})-1-[4-(1,3-benzoxazol-2-ylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3ccc(cc3)C(=O)C=Cc4cc(c(cc4OC)OC)OC
Canonical_SMILES	COc1cc(OC)c(cc1/C=C/C(=O)c1ccc(cc1)Nc1nc2c(o1)cccc2)OC
InChI	1/C25H22N2O5/c1-29-22-15-24(31-3)23(30-2)14-17(22)10-13-20(28)16-8-11-18(12-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H22N2O5/c1-29-22-15-24(31-3)23(30-2)14-17(22)10-13-20(28)16-8-11-18(12-9-16)26-25-27-19-6-4-5-7-21(19)32-25/h4-15H,1-3H3,(H,26,27)/b13-10+
AuxInfo	1/1/N:24,23,25,1,2,5,8,3,4,20,6,7,21,9,10,11,12,14,13,22,15,17,16,18,19,27,26,28,31,30,32,29/E:(8,9)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;;s3d4;d9;d5;s6d7;d8s13;s9;d10s12;s10d16;;s12;w20;s11s21;;;;s13d19;s14s19;d22;s15s19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:;0,1.0058,0;4.7908,3.1124,0;6.2934,2.245,0;.868,-.4978,0;4.2883,2.2418,0;5.7909,1.3744,0;.868,1.5138,0;8.1631,7.2248,0;9.1684,5.4898,0;5.7908,3.1095,0;7.6657,6.3572,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;9.1683,7.2248,0;8.1632,5.4898,0;9.6761,6.3573,0;3.2858,.5023,0;6.6657,6.3572,0;6.1657,5.4911,0;6.6658,4.6251,0;9.1631,8.9569,0;8.1608,3.7577,0;11.176,7.2235,0;2.6938,-.3125,0;4.2858,.5024,0;7.6658,4.6252,0;2.6938,1.3169,0;9.6657,8.0923,0;7.662,4.6244,0;10.6761,6.3574,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5414,3.5457,0;6.7934,2.2457,0;.8677,-.9978,0;3.7883,2.2433,0;6.0422,.9421,0;.868,2.0138,0;7.9125,7.6574,0;9.4172,5.0561,0;6.4156,6.7902,0;5.6657,5.4911,0;8.7308,8.7056,0;9.5954,9.2082,0;8.9118,9.3891,0;8.5942,4.0071,0;7.7274,3.5083,0;8.4102,3.3243,0;10.743,7.4734,0;11.609,6.9735,0;11.426,7.6565,0;4.5358,.0694,0;
Duplicates	CHEMBL5190242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190242.sdf